Back to Search
2,2′-Dinitrodibenzyl
CAS: 16968-19-7 | C14H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16968-19-7
Molecular Formula:
C14H12N2O4
Molecular Mass:
272.26 g/mol
Names and Synonyms:
2,2′-Dinitrodibenzyl
Benzene, 1,1′-(1,2-ethanediyl)bis[2-nitro-
Bibenzyl, 2,2′-dinitro-
1,1′-(1,2-Ethanediyl)bis[2-nitrobenzene]
1,2-Bis(o-nitrophenyl)ethane
o,o′-Dinitrodibenzyl
2,2′-Dinitrodibenzyl
2,2′-Dinitrobibenzyl
1,2-Di(o-nitrophenyl)ethane
Bis(o-nitrobenzyl)
NSC 85868
1-Nitro-2-[2-(2-nitrophenyl)ethyl]benzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1CCc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C14H12N2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2
Key Properties
Melting Point
120-121 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.26 g/mol | CAS Common Chemistry |
| 272.079706864 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1CCC=2C=CC=CC2N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YBOZRPPSBVIHGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-121 °C | CAS Common Chemistry |
| Name | 2,2′-Dinitrodibenzyl | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 3.2882000000000016 | RDKit |
| Molar Refractivity | 73.60080000000002 | RDKit |
